Plagionicin A

Details

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Internal ID 85fc952e-fce0-4fd8-bdcf-4c7b26d5db9f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (2S)-2-methyl-4-[(3R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILES (Canonical) CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCC(CCC2=CC(OC2=O)C)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCC[C@H](CCC2=C[C@@H](OC2=O)C)O)O)O)O
InChI InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29?,30+,31+,32+,33+,34+/m0/s1
InChI Key CXGJYQUHSPDSCC-NPYHMLDVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H64O7
Molecular Weight 596.90 g/mol
Exact Mass 596.46520438 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 26

Synonyms

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CHEMBL509724

2D Structure

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2D Structure of Plagionicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9685 96.85%
Caco-2 - 0.8365 83.65%
Blood Brain Barrier + 0.5355 53.55%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7433 74.33%
OATP2B1 inhibitior - 0.5635 56.35%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7070 70.70%
BSEP inhibitior - 0.4721 47.21%
P-glycoprotein inhibitior - 0.4457 44.57%
P-glycoprotein substrate - 0.6218 62.18%
CYP3A4 substrate + 0.5916 59.16%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.6168 61.68%
CYP2C9 inhibition - 0.8834 88.34%
CYP2C19 inhibition - 0.6454 64.54%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.7870 78.70%
CYP2C8 inhibition - 0.7971 79.71%
CYP inhibitory promiscuity - 0.8548 85.48%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6002 60.02%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8896 88.96%
Skin irritation - 0.5384 53.84%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4671 46.71%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.8111 81.11%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7335 73.35%
Acute Oral Toxicity (c) III 0.4485 44.85%
Estrogen receptor binding + 0.7471 74.71%
Androgen receptor binding + 0.5303 53.03%
Thyroid receptor binding - 0.6573 65.73%
Glucocorticoid receptor binding - 0.5239 52.39%
Aromatase binding + 0.5708 57.08%
PPAR gamma - 0.5337 53.37%
Honey bee toxicity - 0.9421 94.21%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6476 64.76%
Fish aquatic toxicity + 0.9718 97.18%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.09% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.15% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.94% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.13% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.68% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.97% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.62% 85.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.10% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.80% 92.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.52% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Betula alleghaniensis
Disepalum plagioneurum

Cross-Links

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PubChem 44583892
LOTUS LTS0114594
wikiData Q105026631